A Priori Prediction of Substituent and Solvent Effects in the Basicity of Nitriles

Carles Colominas, Modesto Orozco, Francisco J. Luque, José I. Borrell, Jordi Teixidó

Producción científica: Artículo en revista indizadaArtículorevisión exhaustiva

26 Citas (Scopus)

Resumen

The relative basicity of a series of nitriles in the gas phase, chloroform, and aqueous solution is studied using ab initio and state of the art SCRF methods. Theoretical results reproduce well the available experimental data for a large series of nitrile derivatives. The origin of basicity differences in solution within the series is analyzed. The impact of the results in the understanding of nitrile chemistry is discussed. * To whom correspondence should be addressed. † Institut Químic de Sarrià, Universitat Ramon Llull.

Idioma originalInglés
Páginas (desde-hasta)4947-4953
Número de páginas7
PublicaciónJournal of Organic Chemistry
Volumen63
N.º15
DOI
EstadoPublicada - 24 jul 1998

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